1-methyl-2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 646621
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCCNc1cccnc1
• InChI: InChI=1S/C18H18N4O2/c1-22-16-7-3-2-5-13(16)11-15(18(22)24)17(23)21-10-9-20-14-6-4-8-19-12-14/h2-8,11-12,20H,9-10H2,1H3,(H,21,23)
• InChIKey: JYJRGTOSTOQBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]quinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.927542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24555035
• LogD (pH = 7.4): 0.51662993
• Log P: 0.5220115
• 摩尔折射率: 93.3142 cm^3
• 极化性: 34.561054 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.67
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5